CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196425_p0 (2539214)

Formula C₂₈H₃₆N₄O₆

MW 524.62

InChIKey DYGKQTMULZFMLM-WUSLAWIHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 38

Number_Rings 3

Number_Bonds 76

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 10

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 1.78

logP 2.6321

PSA 166.77

MR 142.562

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -218.05816

PM7_Total_Energy_ev -6442.40135

PM7_Electronic_Energy_ev -66672.3221

PM7_Dipole_Debye 4.8154

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.574

PM7_LUMO_Energy_ev -0.236

PM7_COSMO_Area_square_ang 485.19

PM7_COSMO_Volue_cubic_ang 655.44

PM7_Electron_Affinity_ev 0.236

PM7_Ionization_Energy_ev 8.574

PM7_Energy_Gap_ev 8.338

PM7_Global_Hardness_ev 4.169

PM7_Global_Softness_ev 0.23986567522187574

PM7_Chemical_Potential_ev -4.405

PM7_Electronigativity_ev 4.405

PM7_Back_Donation_Energy_ev -1.04225

PM7_Electrophilicity_ev 2.3271797793235787

OPENEYE_Name benzyl (2~{S})-2-[[(2~{S})-2-[[(2~{S},3~{R})-3-amino-2,4-dihydroxy-butanoyl]amino]-4-methyl-pentanoyl]amino]-3-(1~{H}-indol-3-yl)propanoate

SMILES c1ccc(cc1)COC(=O)C(Cc2c[nH]c3c2cccc3)NC(=O)C(CC(C)C)NC(=O)C(C(CO)N)O

Canonical_SMILES OC[C@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)OCc1ccccc1)Cc1c[nH]c2c1cccc2)CC(C)C)O)N

InChI 1/C28H36N4O6/c1-17(2)12-23(31-27(36)25(34)21(29)15-33)26(35)32-24(28(37)38-16-18-8-4-3-5-9-18)13-19-14-30-22-11-7-6-10-20(19)22/h3-11,14,17,21,23-25,30,33-34H,12-13,15-16,29H2,1-2H3,(H,31,36)(H,32,35)/f/h31-32H

InChI_3D 1S/C28H36N4O6/c1-17(2)12-23(31-27(36)25(34)21(29)15-33)26(35)32-24(28(37)38-16-18-8-4-3-5-9-18)13-19-14-30-22-11-7-6-10-20(19)22/h3-11,14,17,21,23-25,30,33-34H,12-13,15-16,29H2,1-2H3,(H,31,36)(H,32,35)/t21-,23+,24+,25+/m1/s1

AuxInfo 1/1/N:18,19,1,3,4,2,5,7,8,6,9,22,20,10,23,21,27,12,13,11,28,14,24,26,25,15,16,17,30,29,31,32,36,37,33,34,35,38/E:(1,2)(4,5)(8,9)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d7s8;d10s11;d9s11;;;;;;s13;s12;;;s15s22;s16;s17s20;s18s19s22;s23s25;s10s14;s28;s16s24;s15s26;d15;d16;d17;s23;s25;s17s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s29;s30;s30;s31;s32;s36;s37;/rC:7.2825,-.3935,0;;6.3049,-.1827,0;7.5942,-1.3437,0;0,1.0058,0;.868,-.4978,0;5.6323,-.9297,0;6.9216,-2.0907,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;5.9372,-1.8875,0;2.6938,-.3125,0;1.736,1.0058,0;2.1527,-3.5018,0;1.2485,-4.7061,0;3.6207,-3.1657,0;3.7129,-6.2524,0;5.1252,-6.1784,0;3.0028,-1.2636,0;5.268,-2.6306,0;3.6389,-4.8401,0;-.9069,-4.1108,0;2.8958,-4.1709,0;.5793,-5.4492,0;3.3117,-2.2146,0;4.382,-5.5093,0;-.1638,-4.78,0;2.6938,1.3169,0;-.8329,-5.5231,0;2.2267,-4.914,0;2.3607,-2.5236,0;1.2016,-3.8107,0;.9395,-3.755,0;2.9515,-3.9088,0;-1.65,-3.4417,0;1.3225,-6.1183,0;4.5988,-3.3737,0;7.6171,-.0219,0;-.4327,-.2506,0;6.1511,.2931,0;8.0834,-1.447,0;-.4337,1.2545,0;.8677,-.9978,0;5.1435,-.8242,0;7.0775,-2.5658,0;.868,2.0138,0;3.7858,.5023,0;3.3413,-5.9178,0;4.0844,-6.5869,0;3.3783,-6.6239,0;4.7906,-6.55,0;5.4597,-5.8069,0;5.4967,-6.513,0;3.4783,-1.1091,0;2.5272,-1.4181,0;4.8965,-2.296,0;5.6396,-2.9651,0;3.3043,-5.2116,0;3.9735,-4.4685,0;-.5723,-3.7393,0;-1.2415,-4.4824,0;3.2304,-3.7994,0;.2448,-5.8207,0;3.7873,-2.0602,0;4.7166,-5.1377,0;.1708,-4.4085,0;2.8483,1.7924,0;-1.322,-5.4191,0;-.6784,-5.9987,0;2.3811,-5.3896,0;1.9891,-2.189,0;-1.546,-2.9526,0;1.2185,-6.6074,0;

Duplicates CHEMBL5196425_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196425_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196425_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196425_p0.sdf

Formula	C₂₈H₃₆N₄O₆
MW	524.62
InChIKey	DYGKQTMULZFMLM-WUSLAWIHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	38
Number_Rings	3
Number_Bonds	76
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	10
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	1.78
logP	2.6321
PSA	166.77
MR	142.562
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-218.05816
PM7_Total_Energy_ev	-6442.40135
PM7_Electronic_Energy_ev	-66672.3221
PM7_Dipole_Debye	4.8154
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.574
PM7_LUMO_Energy_ev	-0.236
PM7_COSMO_Area_square_ang	485.19
PM7_COSMO_Volue_cubic_ang	655.44
PM7_Electron_Affinity_ev	0.236
PM7_Ionization_Energy_ev	8.574
PM7_Energy_Gap_ev	8.338
PM7_Global_Hardness_ev	4.169
PM7_Global_Softness_ev	0.23986567522187574
PM7_Chemical_Potential_ev	-4.405
PM7_Electronigativity_ev	4.405
PM7_Back_Donation_Energy_ev	-1.04225
PM7_Electrophilicity_ev	2.3271797793235787
OPENEYE_Name	benzyl (2~{S})-2-[[(2~{S})-2-[[(2~{S},3~{R})-3-amino-2,4-dihydroxy-butanoyl]amino]-4-methyl-pentanoyl]amino]-3-(1~{H}-indol-3-yl)propanoate
SMILES	c1ccc(cc1)COC(=O)C(Cc2c[nH]c3c2cccc3)NC(=O)C(CC(C)C)NC(=O)C(C(CO)N)O
Canonical_SMILES	OC[C@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)OCc1ccccc1)Cc1c[nH]c2c1cccc2)CC(C)C)O)N
InChI	1/C28H36N4O6/c1-17(2)12-23(31-27(36)25(34)21(29)15-33)26(35)32-24(28(37)38-16-18-8-4-3-5-9-18)13-19-14-30-22-11-7-6-10-20(19)22/h3-11,14,17,21,23-25,30,33-34H,12-13,15-16,29H2,1-2H3,(H,31,36)(H,32,35)/f/h31-32H
InChI_3D	1S/C28H36N4O6/c1-17(2)12-23(31-27(36)25(34)21(29)15-33)26(35)32-24(28(37)38-16-18-8-4-3-5-9-18)13-19-14-30-22-11-7-6-10-20(19)22/h3-11,14,17,21,23-25,30,33-34H,12-13,15-16,29H2,1-2H3,(H,31,36)(H,32,35)/t21-,23+,24+,25+/m1/s1
AuxInfo	1/1/N:18,19,1,3,4,2,5,7,8,6,9,22,20,10,23,21,27,12,13,11,28,14,24,26,25,15,16,17,30,29,31,32,36,37,33,34,35,38/E:(1,2)(4,5)(8,9)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d7s8;d10s11;d9s11;;;;;;s13;s12;;;s15s22;s16;s17s20;s18s19s22;s23s25;s10s14;s28;s16s24;s15s26;d15;d16;d17;s23;s25;s17s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s29;s30;s30;s31;s32;s36;s37;/rC:7.2825,-.3935,0;;6.3049,-.1827,0;7.5942,-1.3437,0;0,1.0058,0;.868,-.4978,0;5.6323,-.9297,0;6.9216,-2.0907,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;5.9372,-1.8875,0;2.6938,-.3125,0;1.736,1.0058,0;2.1527,-3.5018,0;1.2485,-4.7061,0;3.6207,-3.1657,0;3.7129,-6.2524,0;5.1252,-6.1784,0;3.0028,-1.2636,0;5.268,-2.6306,0;3.6389,-4.8401,0;-.9069,-4.1108,0;2.8958,-4.1709,0;.5793,-5.4492,0;3.3117,-2.2146,0;4.382,-5.5093,0;-.1638,-4.78,0;2.6938,1.3169,0;-.8329,-5.5231,0;2.2267,-4.914,0;2.3607,-2.5236,0;1.2016,-3.8107,0;.9395,-3.755,0;2.9515,-3.9088,0;-1.65,-3.4417,0;1.3225,-6.1183,0;4.5988,-3.3737,0;7.6171,-.0219,0;-.4327,-.2506,0;6.1511,.2931,0;8.0834,-1.447,0;-.4337,1.2545,0;.8677,-.9978,0;5.1435,-.8242,0;7.0775,-2.5658,0;.868,2.0138,0;3.7858,.5023,0;3.3413,-5.9178,0;4.0844,-6.5869,0;3.3783,-6.6239,0;4.7906,-6.55,0;5.4597,-5.8069,0;5.4967,-6.513,0;3.4783,-1.1091,0;2.5272,-1.4181,0;4.8965,-2.296,0;5.6396,-2.9651,0;3.3043,-5.2116,0;3.9735,-4.4685,0;-.5723,-3.7393,0;-1.2415,-4.4824,0;3.2304,-3.7994,0;.2448,-5.8207,0;3.7873,-2.0602,0;4.7166,-5.1377,0;.1708,-4.4085,0;2.8483,1.7924,0;-1.322,-5.4191,0;-.6784,-5.9987,0;2.3811,-5.3896,0;1.9891,-2.189,0;-1.546,-2.9526,0;1.2185,-6.6074,0;
Duplicates	CHEMBL5196425_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196425_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196425_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196425_p0.sdf